methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate

C74H86O12 — CID 167443041

IUPACmethyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(C#Cc5ccc6cc(OCCCCCCCCCCCOC(=O)C=C)ccc6c5)cc4C(=O)OC)c(C(=O)OC)c3)ccc2c1
InChIInChI=1S/C74H86O12/c1-5-71(75)85-49-27-19-15-11-7-9-13-17-23-45-81-65-41-39-61-51-57(33-37-63(61)55-65)29-31-59-35-43-69(67(53-59)73(77)79-3)83-47-25-21-22-26-48-84-70-44-36-60(54-68(70)74(78)80-4)32-30-58-34-38-64-56-66(42-40-62(64)52-58)82-46-24-18-14-10-8-12-16-20-28-50-86-72(76)6-2/h5-6,33-44,51-56H,1-2,7-28,45-50H2,3-4H3
InChIKeyVPKSIVHURINSQX-UHFFFAOYSA-N
MW1167.49 g/mol
LogP16.62
Rot. Bonds39

About methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate

methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate (PubChem CID 167443041) has the molecular formula C74H86O12 and a molecular weight of 1167.49 g/mol. Its IUPAC name is methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate
PubChem CID167443041
Molecular FormulaC74H86O12
Molecular Weight1167.49 g/mol
Exact Mass1166.61
IUPAC Namemethyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(C#Cc5ccc6cc(OCCCCCCCCCCCOC(=O)C=C)ccc6c5)cc4C(=O)OC)c(C(=O)OC)c3)ccc2c1
InChIInChI=1S/C74H86O12/c1-5-71(75)85-49-27-19-15-11-7-9-13-17-23-45-81-65-41-39-61-51-57(33-37-63(61)55-65)29-31-59-35-43-69(67(53-59)73(77)79-3)83-47-25-21-22-26-48-84-70-44-36-60(54-68(70)74(78)80-4)32-30-58-34-38-64-56-66(42-40-62(64)52-58)82-46-24-18-14-10-8-12-16-20-28-50-86-72(76)6-2/h5-6,33-44,51-56H,1-2,7-28,45-50H2,3-4H3
InChIKeyVPKSIVHURINSQX-UHFFFAOYSA-N
XLogP16.62
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.49
LogP ≤ 516.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate with MolForge

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Related Compounds

methyl (E)-3-[3-methoxy-4-[6-[4-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]phenyl]prop-2-enoate
CID 20730935
propyl 5-[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-[6-[4-[2-[5-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]-2-propoxycarbonylphenoxy]hexoxy]benzoate
CID 167443087
pentyl 2,5-bis[2-[6-(6-prop-2-enoyloxyhexoxy)naphthalen-2-yl]ethynyl]benzoate
CID 171488376
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
4-[6-[2-(4-isothiocyanatophenyl)ethynyl]naphthalen-2-yl]oxybutyl prop-2-enoate
CID 176592328
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
1-O-[2-[4-[2-[4-[[2-methoxycarbonyl-4-[2-[4-(2-prop-2-enoyloxyethyl)phenyl]ethynyl]phenoxy]methyl]phenyl]ethynyl]phenyl]ethyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 155460555
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate?
The IUPAC name of methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate (CID 167443041) is methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate.
What is the SMILES notation for methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate?
The canonical SMILES for methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc2cc(C#Cc3ccc(OCCCCCCOc4ccc(C#Cc5ccc6cc(OCCCCCCCCCCCOC(=O)C=C)ccc6c5)cc4C(=O)OC)c(C(=O)OC)c3)ccc2c1.
What is the InChIKey of methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate?
The InChIKey is VPKSIVHURINSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H86O12/c1-5-71(75)85-49-27-19-15-11-7-9-13-17-23-45-81-65-41-39-61-51-57(33-37-63(61)55-65)29-31-59-35-43-69(67(53-59)73(77)79-3)83-47-25-21-22-26-48-84-70-44-36-60(54-68(70)74(78)80-4)32-30-58-34-38-64-56-66(42-40-62(64)52-58)82-46-24-18-14-10-8-12-16-20-28-50-86-72(76)6-2/h5-6,33-44,51-56H,1-2,7-28,45-50H2,3-4H3.
What are the key properties of methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate?
methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate has a molecular weight of 1167.49 g/mol, XLogP of 16.62, 39 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[2-methoxycarbonyl-4-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]phenoxy]hexoxy]-5-[2-[6-(11-prop-2-enoyloxyundecoxy)naphthalen-2-yl]ethynyl]benzoate is sourced from PubChem (CID 167443041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).